S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate

C22H42O6S — CID 59125067

IUPACS-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate
SMILESCC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)SC
InChIInChI=1S/C22H42O6S/c1-9-17(23)13(4)20(26)14(5)18(24)11(2)10-12(3)19(25)15(6)21(27)16(7)22(28)29-8/h11-17,19-21,23,25-27H,9-10H2,1-8H3/t11-,12+,13+,14+,15-,16-,17-,19+,20+,21+/m1/s1
InChIKeyRBRCJPOKFCBVTD-JKNGSDSYSA-N
MW434.64 g/mol
LogP2.51
Rot. Bonds13

About S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate

S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate (PubChem CID 59125067) has the molecular formula C22H42O6S and a molecular weight of 434.64 g/mol. Its IUPAC name is S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate.

Molecular Properties

Compound NameS-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate
PubChem CID59125067
Molecular FormulaC22H42O6S
Molecular Weight434.64 g/mol
Exact Mass434.27
IUPAC NameS-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate
SMILESCC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)SC
InChIInChI=1S/C22H42O6S/c1-9-17(23)13(4)20(26)14(5)18(24)11(2)10-12(3)19(25)15(6)21(27)16(7)22(28)29-8/h11-17,19-21,23,25-27H,9-10H2,1-8H3/t11-,12+,13+,14+,15-,16-,17-,19+,20+,21+/m1/s1
InChIKeyRBRCJPOKFCBVTD-JKNGSDSYSA-N
XLogP2.51
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.64
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate with MolForge

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Related Compounds

S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate
CID 59125056
S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
CID 59125061
S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate
CID 59125072
S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate
CID 59125075
(4S,5S,7R,8S)-5,7-dihydroxy-4,6,8-trimethylundecane-3,9-dione
CID 11414241
(2R,3S,4R,5S,6S,8R,10R,11S,12S)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxotridecanal
CID 59215332
S-methyl (2R,4R,5S,6S,8R,10R,11S,12S,13R)-5,11,13-trihydroxy-2,4,6,8,10,12-hexamethyl-3,9-dioxopentadecanethioate
CID 60001623
S-methyl (2S,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
CID 60001625
S-methyl (2R,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate
CID 60001627
S-methyl (2S,4R,6R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate
CID 60001629
(2S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioic S-acid
CID 89066271
(2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid
CID 89066272

Frequently Asked Questions

What is the IUPAC name of S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate?
The IUPAC name of S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate (CID 59125067) is S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate.
What is the SMILES notation for S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate?
The canonical SMILES for S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate is CC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)SC.
What is the InChIKey of S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate?
The InChIKey is RBRCJPOKFCBVTD-JKNGSDSYSA-N. The full InChI is InChI=1S/C22H42O6S/c1-9-17(23)13(4)20(26)14(5)18(24)11(2)10-12(3)19(25)15(6)21(27)16(7)22(28)29-8/h11-17,19-21,23,25-27H,9-10H2,1-8H3/t11-,12+,13+,14+,15-,16-,17-,19+,20+,21+/m1/s1.
What are the key properties of S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate?
S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate has a molecular weight of 434.64 g/mol, XLogP of 2.51, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate is sourced from PubChem (CID 59125067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).